HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=97",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=95",
"results": [
{
"id": "mp-787808",
"created_at": "2022-09-04T14:40:20.322128Z",
"structure_string": "Ti16 N16 O8\n1.0\n8.210964 0.000000 0.000000\n-2.720023 7.759443 0.000000\n-2.732761 -3.881664 6.713729\nTi N O\n16 16 8\ndirect\n0.464287 0.706549 0.246644 Ti\n0.009125 0.020453 0.489588 Ti\n0.792946 0.836186 0.961936 Ti\n0.697566 0.154061 0.541148 Ti\n0.671746 0.961081 0.785040 Ti\n0.678965 0.462991 0.288790 Ti\n0.510504 0.020287 0.987376 Ti\n0.505460 0.502575 0.503527 Ti\n0.997085 0.494769 0.003846 Ti\n0.944140 0.197984 0.255151 Ti\n0.037359 0.777346 0.759751 Ti\n0.335411 0.051342 0.205909 Ti\n0.327108 0.537861 0.706844 Ti\n0.283063 0.832218 0.461340 Ti\n0.219251 0.174305 0.042155 Ti\n0.547574 0.300098 0.746843 Ti\n0.964812 0.190694 0.542454 N\n0.252397 0.476127 0.985724 N\n0.560559 0.285171 0.488131 N\n0.215455 0.675218 0.776057 N\n0.809636 0.082993 0.964592 N\n0.830474 0.066134 0.446207 N\n0.308129 0.254611 0.733346 N\n0.594310 0.328859 0.946781 N\n0.183637 0.911131 0.041558 N\n0.779336 0.320979 0.226500 N\n0.436747 0.711165 0.511447 N\n0.751728 0.525820 0.011665 N\n0.822782 0.310900 0.726219 N\n0.506916 0.496249 0.227231 N\n0.030990 0.804294 0.460841 N\n0.996329 0.954120 0.275933 N\n0.994737 0.037878 0.728607 O\n0.180753 0.689308 0.275677 O\n0.490668 0.498923 0.773640 O\n0.688636 0.744425 0.266093 O\n0.413186 0.676401 0.048440 O\n0.451529 0.002720 0.771033 O\n0.170634 0.934070 0.552784 O\n0.544036 0.991705 0.233149 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 4.340027228940273,
"density_atomic": 0.09351289218766799,
"volume": 427.74850680187814,
"volume_molar": 6.43990429460182,
"formula_full": "Ti16 N16 O8",
"formula_reduced": "Ti2N2O",
"formula_anonymous": "AB2C2",
"energy": -252.66994373,
"energy_per_atom": -6.31674859325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.39794373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0887525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.021000Z",
"spacegroup": 1
},
{
"id": "mp-1221263",
"created_at": "2022-09-04T14:40:20.295364Z",
"structure_string": "Na4 Ca7 Mn1 Si12 H4 O36\n1.0\n7.078986 0.000000 0.000000\n0.793922 9.463235 0.000000\n0.643207 1.511660 11.697937\nNa Ca Mn Si H O\n4 7 1 12 4 36\ndirect\n0.340826 0.599487 0.848496 Na\n0.342227 0.098435 0.350608 Na\n0.657853 0.401709 0.149636 Na\n0.657481 0.901526 0.649185 Na\n0.142039 0.278183 0.869194 Ca\n0.142396 0.774597 0.373488 Ca\n0.857811 0.722995 0.128785 Ca\n0.859259 0.224585 0.629090 Ca\n0.140639 0.033832 0.118438 Ca\n0.860211 0.466660 0.383369 Ca\n0.859575 0.965569 0.881280 Ca\n0.144821 0.535263 0.619406 Mn\n0.143911 0.407063 0.143568 Si\n0.144491 0.903320 0.644030 Si\n0.856591 0.593810 0.853364 Si\n0.855891 0.093363 0.356976 Si\n0.336266 0.688857 0.091484 Si\n0.335283 0.189390 0.591337 Si\n0.664746 0.311132 0.908082 Si\n0.663737 0.810961 0.408296 Si\n0.346320 0.417520 0.372579 Si\n0.346977 0.917326 0.870005 Si\n0.650966 0.583157 0.629757 Si\n0.653352 0.082957 0.129973 Si\n0.532751 0.595149 0.237943 H\n0.532732 0.095380 0.737574 H\n0.465073 0.404805 0.761525 H\n0.466636 0.904632 0.262342 H\n0.173724 0.773155 0.163374 O\n0.173967 0.278157 0.661090 O\n0.826698 0.225459 0.836841 O\n0.826518 0.726325 0.336842 O\n0.269145 0.532975 0.065825 O\n0.267082 0.032245 0.567065 O\n0.736030 0.466011 0.932633 O\n0.730930 0.966829 0.433871 O\n0.541457 0.655096 0.154312 O\n0.540547 0.155551 0.654322 O\n0.459275 0.346053 0.845138 O\n0.458209 0.844605 0.345711 O\n0.386532 0.773091 0.964200 O\n0.388076 0.270952 0.463570 O\n0.613358 0.227448 0.035594 O\n0.613202 0.727306 0.535488 O\n0.542706 0.489952 0.334965 O\n0.543970 0.989230 0.834216 O\n0.450879 0.511877 0.662732 O\n0.456336 0.011059 0.165851 O\n0.178607 0.521446 0.425967 O\n0.177828 0.023643 0.917748 O\n0.825369 0.478788 0.584131 O\n0.822115 0.976913 0.081642 O\n0.055015 0.520476 0.802613 O\n0.055161 0.017370 0.312379 O\n0.944582 0.482346 0.188752 O\n0.944969 0.980315 0.687488 O\n0.274892 0.350417 0.258602 O\n0.277963 0.847255 0.757514 O\n0.715477 0.652500 0.743976 O\n0.723082 0.152211 0.243011 O\n0.126625 0.279410 0.068140 O\n0.128000 0.770896 0.572459 O\n0.877204 0.719570 0.930286 O\n0.873608 0.221404 0.431840 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-Na-O-Si",
"density": 2.848939687096481,
"density_atomic": 0.08166952269019462,
"volume": 783.6460639396383,
"volume_molar": 7.373792036038222,
"formula_full": "Na4 Ca7 Mn1 Si12 H4 O36",
"formula_reduced": "Na4Ca7MnSi12(HO9)4",
"formula_anonymous": "AB4C4D7E12F36",
"energy": -480.66575891,
"energy_per_atom": -7.51040248296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.26575891,
"band_gap": 4.1171,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0127462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.867000Z",
"spacegroup": 1
},
{
"id": "mp-555498",
"created_at": "2022-09-04T14:40:20.303197Z",
"structure_string": "Ba6 Er2 Mn4 O18\n1.0\n2.953946 -5.116384 0.000000\n2.953946 5.116384 0.000000\n0.000000 0.000000 14.425628\nBa Er Mn O\n6 2 4 18\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.908440 Ba\n0.333333 0.666667 0.408440 Ba\n0.333333 0.666667 0.091560 Ba\n0.666667 0.333333 0.591560 Ba\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.333333 0.666667 0.840842 Mn\n0.666667 0.333333 0.340842 Mn\n0.666667 0.333333 0.159158 Mn\n0.333333 0.666667 0.659158 Mn\n0.178958 0.357916 0.912742 O\n0.821042 0.642084 0.412742 O\n0.821042 0.642084 0.087258 O\n0.178958 0.357916 0.587258 O\n0.178958 0.821042 0.912742 O\n0.642084 0.821042 0.912742 O\n0.821042 0.178958 0.412742 O\n0.357916 0.178958 0.412742 O\n0.821042 0.178958 0.087258 O\n0.357916 0.178958 0.087258 O\n0.178958 0.821042 0.587258 O\n0.642084 0.821042 0.587258 O\n0.045520 0.522760 0.750000 O\n0.477240 0.522760 0.750000 O\n0.954480 0.477240 0.250000 O\n0.522760 0.477240 0.250000 O\n0.477240 0.954480 0.750000 O\n0.522760 0.045520 0.250000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Er",
"Mn",
"O"
],
"chemical_system": "Ba-Er-Mn-O",
"density": 6.345288778524624,
"density_atomic": 0.06880038149611743,
"volume": 436.0440937626628,
"volume_molar": 8.753063034017979,
"formula_full": "Ba6 Er2 Mn4 O18",
"formula_reduced": "Ba3ErMn2O9",
"formula_anonymous": "AB2C3D9",
"energy": -229.02683298,
"energy_per_atom": -7.6342277659999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.98883298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.000348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.661000Z",
"spacegroup": 194
},
{
"id": "mp-1096409",
"created_at": "2022-09-04T14:40:20.308853Z",
"structure_string": "Li1 Zn1 Hg2\n1.0\n-5.536487 5.569827 7.820869\n5.536487 -5.569827 7.820869\n5.536487 5.569827 -7.820869\nLi Zn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Zn\n0.245556 0.000000 0.245556 Hg\n0.754444 0.000000 0.754444 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Hg"
],
"chemical_system": "Hg-Li-Zn",
"density": 0.8150900704373297,
"density_atomic": 0.004146379015435742,
"volume": 964.6971454151162,
"volume_molar": 145.23855001150045,
"formula_full": "Li1 Zn1 Hg2",
"formula_reduced": "LiZnHg2",
"formula_anonymous": "ABC2",
"energy": -1.82560462,
"energy_per_atom": -0.456401155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.82560462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.698000Z",
"spacegroup": 71
},
{
"id": "mp-757235",
"created_at": "2022-09-04T14:40:20.321301Z",
"structure_string": "Li4 Cu2 F8\n1.0\n-3.156576 3.156576 3.477872\n3.156576 -3.156576 3.477872\n3.156576 3.156576 -3.477872\nLi Cu F\n4 2 8\ndirect\n0.375000 0.125000 0.750000 Li\n0.875000 0.625000 0.250000 Li\n0.375000 0.625000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.131434 0.339557 0.791878 F\n0.660443 0.452321 0.791878 F\n0.547679 0.339557 0.208122 F\n0.660443 0.868566 0.208122 F\n0.089557 0.381434 0.291878 F\n0.202321 0.910443 0.291878 F\n0.089557 0.797679 0.708122 F\n0.618566 0.910443 0.708122 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.6758649835209805,
"density_atomic": 0.10100013397341791,
"volume": 138.61367751932528,
"volume_molar": 5.962507694875889,
"formula_full": "Li4 Cu2 F8",
"formula_reduced": "Li2CuF4",
"formula_anonymous": "AB2C4",
"energy": -66.89787442000001,
"energy_per_atom": -4.778419601428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.20187442000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1025765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.636000Z",
"spacegroup": 141
},
{
"id": "mp-1210080",
"created_at": "2022-09-04T14:40:20.342557Z",
"structure_string": "Nd4 Mg4 B20 O40\n1.0\n7.686926 0.000000 0.000000\n0.000000 8.744808 0.000000\n0.000000 8.280713 9.505297\nNd Mg B O\n4 4 20 40\ndirect\n0.184180 0.948268 0.236001 Nd\n0.815820 0.051732 0.763999 Nd\n0.684180 0.051732 0.263999 Nd\n0.315820 0.948268 0.736001 Nd\n0.909579 0.520388 0.374924 Mg\n0.090421 0.479612 0.625076 Mg\n0.409579 0.479612 0.125076 Mg\n0.590421 0.520388 0.874924 Mg\n0.826285 0.908939 0.106266 B\n0.173715 0.091061 0.893734 B\n0.326285 0.091061 0.393734 B\n0.673715 0.908939 0.606266 B\n0.578540 0.653257 0.260897 B\n0.421460 0.346743 0.739103 B\n0.078540 0.346743 0.239103 B\n0.921460 0.653257 0.760897 B\n0.814844 0.481747 0.087162 B\n0.185156 0.518253 0.912838 B\n0.314844 0.518253 0.412838 B\n0.685156 0.481747 0.587162 B\n0.466745 0.724656 0.555739 B\n0.533255 0.275344 0.444261 B\n0.966745 0.275344 0.944261 B\n0.033255 0.724656 0.055739 B\n0.598023 0.843198 0.000900 B\n0.401977 0.156802 0.999100 B\n0.098023 0.156802 0.499100 B\n0.901977 0.843198 0.500900 B\n0.915613 0.318150 0.192205 O\n0.084387 0.681850 0.807795 O\n0.415613 0.681850 0.307795 O\n0.584387 0.318150 0.692205 O\n0.876485 0.676049 0.009941 O\n0.123515 0.323951 0.990059 O\n0.376485 0.323951 0.490059 O\n0.623515 0.676049 0.509941 O\n0.392030 0.910123 0.418874 O\n0.607970 0.089877 0.581126 O\n0.892030 0.089877 0.081126 O\n0.107970 0.910123 0.918874 O\n0.713525 0.796772 0.233520 O\n0.286475 0.203228 0.766480 O\n0.213525 0.203228 0.266480 O\n0.786475 0.796772 0.733520 O\n0.653299 0.431843 0.070052 O\n0.346701 0.568157 0.929948 O\n0.153299 0.568157 0.429948 O\n0.846701 0.431843 0.570052 O\n0.774300 0.970430 0.484949 O\n0.225700 0.029570 0.515051 O\n0.274300 0.029570 0.015051 O\n0.725700 0.970430 0.984949 O\n0.652068 0.448386 0.366697 O\n0.347932 0.551614 0.633303 O\n0.152068 0.551614 0.133303 O\n0.847932 0.448386 0.866697 O\n0.532820 0.685026 0.131961 O\n0.467180 0.314974 0.868039 O\n0.032820 0.314974 0.368039 O\n0.967180 0.685026 0.631961 O\n0.953136 0.876814 0.384597 O\n0.046864 0.123186 0.615403 O\n0.453136 0.123186 0.115403 O\n0.546864 0.876814 0.884597 O\n0.972864 0.766081 0.147914 O\n0.027136 0.233919 0.852086 O\n0.472864 0.233919 0.352086 O\n0.527136 0.766081 0.647914 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Nd",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Nd-O",
"density": 3.9772312571889095,
"density_atomic": 0.10642416284027753,
"volume": 638.9526418173953,
"volume_molar": 5.658621688232671,
"formula_full": "Nd4 Mg4 B20 O40",
"formula_reduced": "NdMg(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -567.6845509,
"energy_per_atom": -8.348302219117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.2045509,
"band_gap": 5.9713,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.093000Z",
"spacegroup": 14
},
{
"id": "mp-801613",
"created_at": "2022-09-04T14:40:20.349419Z",
"structure_string": "Li8 V4 O12 F4\n1.0\n7.146062 0.000000 0.000000\n-2.367132 6.746477 0.000000\n-2.247738 -3.390643 5.881576\nLi V O F\n8 4 12 4\ndirect\n0.997597 0.989532 0.255137 Li\n0.037059 0.766530 0.482527 Li\n0.760835 0.049614 0.476884 Li\n0.531517 0.023131 0.731207 Li\n0.054912 0.587078 0.710190 Li\n0.244690 0.485061 0.510601 Li\n0.450853 0.717376 0.008696 Li\n0.754268 0.506426 0.990524 Li\n0.953556 0.233517 0.019484 V\n0.446132 0.458217 0.274427 V\n0.217858 0.226292 0.755071 V\n0.319326 0.064649 0.970943 V\n0.476463 0.229724 0.999914 O\n0.529029 0.000753 0.237485 O\n0.282002 0.284247 0.245926 O\n0.470207 0.680505 0.540852 O\n0.780296 0.781676 0.219197 O\n0.059234 0.281853 0.474007 O\n0.453114 0.440237 0.780861 O\n0.221223 0.677920 0.784567 O\n0.764712 0.988153 0.008536 O\n0.719002 0.239810 0.764281 O\n0.989233 0.000489 0.770005 O\n0.018587 0.799795 0.984206 O\n0.224427 0.460436 0.010139 F\n0.028672 0.545818 0.216348 F\n0.286579 0.041608 0.467988 F\n0.721357 0.482961 0.524619 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.087828696015025,
"density_atomic": 0.0987462232514556,
"volume": 283.5551485214626,
"volume_molar": 6.098603634353407,
"formula_full": "Li8 V4 O12 F4",
"formula_reduced": "Li2VO3F",
"formula_anonymous": "ABC2D3",
"energy": -135.7799836,
"energy_per_atom": -4.849285128571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.8879836,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.387000Z",
"spacegroup": 1
},
{
"id": "mp-1214219",
"created_at": "2022-09-04T14:40:20.494208Z",
"structure_string": "Ca4 B20 H16 O36\n1.0\n20.360591 0.000000 0.000000\n0.000000 6.590883 0.000000\n0.000000 3.224587 5.777573\nCa B H O\n4 20 16 36\ndirect\n0.698071 0.950879 0.683600 Ca\n0.301929 0.049121 0.316400 Ca\n0.198071 0.549121 0.316400 Ca\n0.801929 0.450879 0.683600 Ca\n0.843956 0.940145 0.586288 B\n0.156044 0.059855 0.413712 B\n0.343956 0.559855 0.413712 B\n0.656044 0.440145 0.586288 B\n0.683153 0.837258 0.277031 B\n0.316847 0.162742 0.722969 B\n0.183153 0.662742 0.722969 B\n0.816847 0.337258 0.277031 B\n0.445578 0.651240 0.181285 B\n0.554422 0.348760 0.818715 B\n0.945578 0.848760 0.818715 B\n0.054422 0.151240 0.181285 B\n0.839510 0.758044 0.011310 B\n0.160490 0.241956 0.988690 B\n0.339510 0.741956 0.988690 B\n0.660490 0.258044 0.011310 B\n0.672522 0.526773 0.180663 B\n0.327478 0.473227 0.819337 B\n0.172522 0.973227 0.819337 B\n0.827478 0.026773 0.180663 B\n0.562454 0.939863 0.545972 H\n0.437546 0.060137 0.454028 H\n0.062454 0.560137 0.454028 H\n0.937546 0.439863 0.545972 H\n0.556236 0.886181 0.862964 H\n0.443764 0.113819 0.137036 H\n0.056236 0.613819 0.137036 H\n0.943764 0.386181 0.862964 H\n0.534025 0.578528 0.326739 H\n0.465975 0.421472 0.673261 H\n0.034025 0.921472 0.673261 H\n0.965975 0.078528 0.326739 H\n0.558230 0.915321 0.723323 H\n0.441770 0.084679 0.276677 H\n0.058230 0.584679 0.276677 H\n0.941770 0.415321 0.723323 H\n0.310226 0.731276 0.203032 O\n0.689774 0.268724 0.796968 O\n0.810226 0.768724 0.796968 O\n0.189774 0.231276 0.203032 O\n0.913520 0.965577 0.605812 O\n0.086480 0.034423 0.394188 O\n0.413520 0.534423 0.394188 O\n0.586480 0.465577 0.605812 O\n0.821234 0.982461 0.003207 O\n0.178766 0.017539 0.996793 O\n0.321234 0.517539 0.996793 O\n0.678766 0.482461 0.003207 O\n0.690813 0.672137 0.507974 O\n0.309187 0.327863 0.492026 O\n0.190813 0.827863 0.492026 O\n0.809187 0.172137 0.507974 O\n0.909874 0.731873 0.018032 O\n0.090126 0.268127 0.981968 O\n0.409874 0.768127 0.981968 O\n0.590126 0.231873 0.018032 O\n0.672629 0.766432 0.112793 O\n0.327371 0.233568 0.887207 O\n0.172629 0.733568 0.887207 O\n0.827371 0.266432 0.112793 O\n0.512686 0.650523 0.173801 O\n0.487314 0.349477 0.826199 O\n0.012686 0.849477 0.826199 O\n0.987314 0.150523 0.173801 O\n0.831589 0.864235 0.410969 O\n0.168411 0.135765 0.589031 O\n0.331589 0.635765 0.589031 O\n0.668411 0.364235 0.410969 O\n0.810814 0.562618 0.223046 O\n0.189186 0.437382 0.776954 O\n0.310814 0.937382 0.776954 O\n0.689186 0.062618 0.223046 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.0745835277253715,
"density_atomic": 0.09802439455839464,
"volume": 775.3172089701164,
"volume_molar": 6.143512323774178,
"formula_full": "Ca4 B20 H16 O36",
"formula_reduced": "CaB5H4O9",
"formula_anonymous": "AB4C5D9",
"energy": -544.0369316599999,
"energy_per_atom": -7.158380679736841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -519.30493166,
"band_gap": 1.9247,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9858507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.681000Z",
"spacegroup": 14
},
{
"id": "mp-757920",
"created_at": "2022-09-04T14:40:20.495279Z",
"structure_string": "Li4 V4 P4 O20\n1.0\n9.692562 0.000000 0.000000\n0.000000 5.348744 0.000000\n0.000000 2.499856 7.082211\nLi V P O\n4 4 4 20\ndirect\n0.605542 0.445873 0.713864 Li\n0.105542 0.554127 0.786136 Li\n0.894458 0.445873 0.213864 Li\n0.394458 0.554127 0.286136 Li\n0.420981 0.014510 0.654417 V\n0.920981 0.985490 0.845583 V\n0.079019 0.014510 0.154417 V\n0.579019 0.985490 0.345583 V\n0.154645 0.163823 0.543079 P\n0.345355 0.163823 0.043079 P\n0.654645 0.836177 0.956921 P\n0.845355 0.836177 0.456921 P\n0.713165 0.665760 0.498804 O\n0.218087 0.886451 0.659920 O\n0.549111 0.207823 0.514670 O\n0.915448 0.824194 0.644134 O\n0.049065 0.256573 0.665672 O\n0.415448 0.175806 0.855866 O\n0.718087 0.113549 0.840080 O\n0.213165 0.334240 0.001196 O\n0.549065 0.743427 0.834328 O\n0.950889 0.207823 0.014670 O\n0.049111 0.792177 0.985330 O\n0.450935 0.256573 0.165672 O\n0.786835 0.665760 0.998804 O\n0.281913 0.886451 0.159920 O\n0.584552 0.824194 0.144134 O\n0.950935 0.743427 0.334328 O\n0.084552 0.175806 0.355866 O\n0.450889 0.792177 0.485330 O\n0.781913 0.113549 0.340080 O\n0.286835 0.334240 0.501196 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.054634708943083,
"density_atomic": 0.08715468082100278,
"volume": 367.1632974678802,
"volume_molar": 6.9097158101791445,
"formula_full": "Li4 V4 P4 O20",
"formula_reduced": "LiVPO5",
"formula_anonymous": "ABCD5",
"energy": -247.2533962,
"energy_per_atom": -7.72666863125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.7133962,
"band_gap": 1.3066,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.975000Z",
"spacegroup": 14
},
{
"id": "mp-1187152",
"created_at": "2022-09-04T14:40:20.332686Z",
"structure_string": "Sr1 Cd3\n1.0\n0.000000 3.762230 3.762230\n3.762230 0.000000 3.762230\n3.762230 3.762230 0.000000\nSr Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Cd"
],
"chemical_system": "Cd-Sr",
"density": 6.624021975535018,
"density_atomic": 0.03755726592283973,
"volume": 106.50402529880316,
"volume_molar": 16.03455579639984,
"formula_full": "Sr1 Cd3",
"formula_reduced": "SrCd3",
"formula_anonymous": "AB3",
"energy": -5.37606295,
"energy_per_atom": -1.3440157375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.37606295,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.235000Z",
"spacegroup": 225
},
{
"id": "mp-778016",
"created_at": "2022-09-04T14:40:20.346660Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n0.000000 8.432201 8.589756\n5.946797 0.000000 8.589756\n5.946797 8.432201 0.000000\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.004791 0.368482 0.872920 Li\n0.377080 0.496192 0.245209 Li\n0.500000 0.500000 0.500000 Li\n0.368482 0.004791 0.753808 Li\n0.250000 0.250000 0.250000 Li\n0.496192 0.377080 0.881518 Li\n0.753808 0.872920 0.368482 Li\n0.000000 0.000000 0.000000 Li\n0.881518 0.245209 0.496192 Li\n0.750000 0.750000 0.750000 Li\n0.872920 0.753808 0.004791 Li\n0.245209 0.881518 0.377080 Li\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 V\n0.625000 0.625000 0.125000 V\n0.625000 0.625000 0.625000 V\n0.625000 0.125000 0.625000 V\n0.999132 0.500868 0.500868 P\n0.872500 0.501923 0.252002 P\n0.373576 0.252002 0.501923 P\n0.252002 0.373576 0.872500 P\n0.748077 0.377500 0.876424 P\n0.749132 0.250868 0.250868 P\n0.500868 0.999132 0.999132 P\n0.997998 0.876424 0.377500 P\n0.501923 0.872500 0.373576 P\n0.876424 0.997998 0.748077 P\n0.377500 0.748077 0.997998 P\n0.250868 0.749132 0.749132 P\n0.739642 0.516380 0.920143 O\n0.126509 0.509500 0.332790 O\n0.340631 0.618570 0.031477 O\n0.006640 0.538770 0.631590 O\n0.827280 0.533359 0.122529 O\n0.122529 0.516832 0.827280 O\n0.329857 0.426166 0.510358 O\n0.240677 0.218523 0.631430 O\n0.414360 0.244727 0.331725 O\n0.618570 0.340631 0.009323 O\n0.009188 0.331725 0.244727 O\n0.427000 0.618410 0.711230 O\n0.618410 0.427000 0.243360 O\n0.244727 0.414360 0.009188 O\n0.218523 0.240677 0.909369 O\n0.426166 0.329857 0.733620 O\n0.031202 0.332790 0.509500 O\n0.733620 0.510358 0.426166 O\n0.516832 0.122529 0.533359 O\n0.918275 0.240812 0.835640 O\n0.740500 0.123491 0.218798 O\n0.711230 0.243360 0.427000 O\n0.332790 0.031202 0.126509 O\n0.716641 0.422720 0.733168 O\n0.533359 0.827280 0.516832 O\n0.917210 0.218798 0.123491 O\n0.538770 0.006640 0.823000 O\n0.509500 0.126509 0.031202 O\n0.331725 0.009188 0.414360 O\n0.733168 0.127471 0.716641 O\n0.516380 0.739642 0.823834 O\n0.218798 0.917210 0.740500 O\n0.823834 0.920143 0.516380 O\n0.031477 0.009323 0.340631 O\n0.005273 0.835640 0.240812 O\n0.631590 0.823000 0.006640 O\n0.823000 0.631590 0.538770 O\n0.240812 0.918275 0.005273 O\n0.631430 0.909369 0.240677 O\n0.835640 0.005273 0.918275 O\n0.009323 0.031477 0.618570 O\n0.920143 0.823834 0.739642 O\n0.127471 0.733168 0.422720 O\n0.422720 0.716641 0.127471 O\n0.243360 0.711230 0.618410 O\n0.909369 0.631430 0.218523 O\n0.123491 0.740500 0.917210 O\n0.510358 0.733620 0.329857 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.173709087256097,
"density_atomic": 0.09286564935396023,
"volume": 861.4595445844305,
"volume_molar": 6.4847882956661715,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -604.88820403,
"energy_per_atom": -7.561102550375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.44020403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.190000Z",
"spacegroup": 70
},
{
"id": "mp-1210712",
"created_at": "2022-09-04T14:40:20.348719Z",
"structure_string": "Rb8 Al4 H16 N8\n1.0\n0.000000 0.000000 8.660729\n9.190237 0.000000 0.000000\n0.000000 9.190237 0.000000\nRb Al H N\n8 4 16 8\ndirect\n0.354604 0.203490 0.086584 Rb\n0.354604 0.796510 0.913416 Rb\n0.354604 0.413416 0.703490 Rb\n0.645396 0.296510 0.413416 Rb\n0.354604 0.586584 0.296510 Rb\n0.645396 0.703490 0.586584 Rb\n0.645396 0.086584 0.796510 Rb\n0.645396 0.913416 0.203490 Rb\n0.000000 0.250000 0.750000 Al\n0.000000 0.750000 0.250000 Al\n0.000000 0.750000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.191412 0.648647 0.562040 H\n0.191412 0.351353 0.437960 H\n0.191412 0.937960 0.148647 H\n0.808588 0.851353 0.937960 H\n0.191412 0.062040 0.851353 H\n0.808588 0.148647 0.062040 H\n0.808588 0.562040 0.351353 H\n0.808588 0.437960 0.648647 H\n0.264674 0.069730 0.693574 H\n0.264674 0.930270 0.306426 H\n0.264674 0.806426 0.569730 H\n0.735326 0.430270 0.806426 H\n0.264674 0.193574 0.430270 H\n0.735326 0.569730 0.193574 H\n0.735326 0.693574 0.930270 H\n0.735326 0.306426 0.069730 H\n0.280547 0.113210 0.796166 N\n0.280547 0.886791 0.203834 N\n0.280547 0.703834 0.613209 N\n0.719453 0.386790 0.703834 N\n0.280547 0.296166 0.386790 N\n0.719453 0.613209 0.296166 N\n0.719453 0.796166 0.886791 N\n0.719453 0.203834 0.113210 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Al",
"H",
"N"
],
"chemical_system": "Al-H-N-Rb",
"density": 2.0881315627227193,
"density_atomic": 0.04921467583736607,
"volume": 731.4891216385322,
"volume_molar": 12.236473485877786,
"formula_full": "Rb8 Al4 H16 N8",
"formula_reduced": "Rb2Al(H2N)2",
"formula_anonymous": "AB2C2D4",
"energy": -147.06830731,
"energy_per_atom": -4.085230758611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.18030731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0866376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.571000Z",
"spacegroup": 85
}
]
}